Molecular dynamics simulation of water-insoluble phosphorus in dihydrate wet-process phosphoric acid

doi:10.11949/0438-1157.20250330

CIESC Journal ›› 2025, Vol. 76 ›› Issue (9): 4539-4550.DOI: 10.11949/0438-1157.20250330

• Special Column： Modeling and Simulation in Process Engineering • Previous Articles Next Articles

Molecular dynamics simulation of water-insoluble phosphorus in dihydrate wet-process phosphoric acid

Ning ZENG¹^,²(), Zhenjiang GUO², Jianhua CHEN², Zixuan ZHANG³, Yujiao ZENG³, Xin XIAO³, Songlin LIU⁴, Shaoxiu XUE⁴, Zhiwu ZHOU⁴, Zhenming LU¹(), Limin WANG²^,⁵()

^1.School of Chemistry and Chemical Engineering, Wuhan University of Science and Technology, Wuhan 430081, Hubei, China
^2.State Key Laboratory of Mesoscience and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China
^3.Division of Environment Technology and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China
^4.State Key Laboratory of Green and Efficient Development of Phosphorus Resources, Guiyang 550014, Guizhou, China
^5.School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing 100049, China

Received:2025-03-31 Revised:2025-06-06 Online:2025-10-23 Published:2025-09-25
Contact: Zhenming LU, Limin WANG

二水湿法磷酸工艺中非水溶磷的分子动力学模拟

曾宁¹^,²(), 郭振江², 陈建华², 张子轩³, 曾玉娇³, 肖炘³, 刘松林⁴, 薛绍秀⁴, 周智武⁴, 卢振明¹(), 王利民²^,⁵()

^1.武汉科技大学化学与化工学院，湖北武汉 430081
^2.中国科学院过程工程研究所介科学与工程全国重点实验室，北京 100190
^3.中国科学院过程工程研究所环境技术与工程研究部，北京 100190
^4.磷矿及其共伴生资源绿色高效开发利用全国重点实验室，贵州贵阳 550014
^5.中国科学院大学化学工程学院，北京 100049

通讯作者: 卢振明,王利民
作者简介:曾宁（2000—），女，硕士研究生，zengning@wust.edu.cn
基金资助:
国家自然科学基金项目(52476162);中国科学院战略重点研究项目(XDA0390501);国家自然科学基金重大项目(T2394501)

Abstract

Abstract:

To address the high loss of water-insoluble phosphorus in wet-process phosphoric acid, molecular dynamics simulations were employed to investigate the decomposition of phosphate rock at the microscopic level. This study established a two-stage molecular dynamics model based on the actual reactions of this process. The simulation results show that during the decomposition evolution of phosphate rock, $H P O 4 2 -$ enters the CaSO₄ lattice to form eutectic phosphorus. This eutectic phosphorus embeds within the CaSO₄ crystals, entrapping phosphorus in the phosphogypsum and leading to phosphorus loss. CaSO₄ crystallization covers the surface of phosphate rock particles, and excessive CaSO₄ molecules encapsulate the phosphate rock, preventing its complete decomposition and resulting in precipitated phosphorus loss from unreacted phosphate rock. Furthermore, the effects of phosphoric acid and sulfuric acid concentrations on water-insoluble phosphorus (coprecipitated and precipitated phosphorus) were investigated. The results reveal that coprecipitated phosphorus decreases with increasing sulfuric acid concentration, while precipitated phosphorus reaches its minimum value at a sulfuric acid concentration of 3%.

Key words: molecular dynamics, dihydrate wet-process phosphoric acid, coprecipitated phosphorus, water-insoluble phosphorus

摘要：

针对湿法磷酸工艺中非水溶磷损失高的问题，采用分子动力学研究方法，从微观角度观察湿法磷酸工艺中磷矿的分解过程。基于该工艺的实际反应，建立了两阶段的分子动力学模型，模拟结果表明，在磷矿的分解演化过程中， $H P O 4 2 -$ 进入CaSO₄晶格中形成共晶磷，其嵌入CaSO₄结晶之中，使得磷石膏中夹带磷导致磷损失。CaSO₄结晶在形成过程中会覆盖在磷矿表面，过量的CaSO₄分子包裹住磷矿，导致磷矿无法被完全分解，未参与的磷矿分子形成沉淀磷损失。同时，探究了不同磷酸、硫酸浓度对非水溶磷(共晶磷和沉淀磷)的影响，发现共晶磷随硫酸浓度的增大而减少，沉淀磷在硫酸质量分数为3%时最低。

关键词: 分子动力学, 二水湿法磷酸, 共晶磷, 非水溶磷

CLC Number:

TQ 126.3

Ning ZENG, Zhenjiang GUO, Jianhua CHEN, Zixuan ZHANG, Yujiao ZENG, Xin XIAO, Songlin LIU, Shaoxiu XUE, Zhiwu ZHOU, Zhenming LU, Limin WANG. Molecular dynamics simulation of water-insoluble phosphorus in dihydrate wet-process phosphoric acid[J]. CIESC Journal, 2025, 76(9): 4539-4550.

曾宁, 郭振江, 陈建华, 张子轩, 曾玉娇, 肖炘, 刘松林, 薛绍秀, 周智武, 卢振明, 王利民. 二水湿法磷酸工艺中非水溶磷的分子动力学模拟[J]. 化工学报, 2025, 76(9): 4539-4550.

Figures/Tables 15

Table 1 LJ potential parameters of each molecule

Molecule	ε/ meV	σ/ nm	R_c/ nm
H₂O-H₂O	10.30	0.34	1.10
H₂O-H₂SO₄	10.30	0.34	1.10
H₂O-Ca₅F(PO₄)₃	5.15	0.34	1.10
H₂O-CaSO₄	3.09	0.34	1.10
H₂O-共晶磷	6.18	0.34	1.10
H₂O- $H P O 4 2 -$	6.18	0.34	1.10
H₂O-H₃PO₄	10.30	0.34	1.10
H₂O-Ca(H₂PO₄)₂	10.30	0.34	1.10
H₂SO₄-H₂SO₄	10.30	0.34	1.10
H₂SO₄-Ca₅F(PO₄)₃	5.15	0.34	1.10
H₂SO₄-CaSO₄	3.09	0.34	1.10
H₂SO₄-共晶磷	6.18	0.34	1.10
H₂SO₄- $H P O 4 2 -$	6.18	0.34	1.10
H₂SO₄-H₃PO₄	10.30	0.34	1.10
H₂SO₄-Ca(H₂PO₄)₂	10.30	0.34	1.10
Ca₅F(PO₄)₃-Ca₅F(PO₄)₃	0.0	0.34	1.10
Ca₅F(PO₄)₃-CaSO₄	10.30	0.34	1.10
Ca₅F(PO₄)₃-共晶磷	10.30	0.34	1.10
Ca₅F(PO₄)₃- $H P O 4 2 -$	10.30	0.34	0.38
Ca₅F(PO₄)₃-H₃PO₄	5.15	0.34	1.10
Ca₅F(PO₄)₃-Ca(H₂PO₄)₂	5.15	0.34	1.10
CaSO₄-CaSO₄	7.21	0.34	1.10
CaSO₄-共晶磷	10.30	0.34	1.10
CaSO₄- $H P O 4 2 -$	6.18	0.34	0.38
CaSO₄-H₃PO₄	3.09	0.34	1.10
CaSO₄-Ca(H₂PO₄)₂	3.09	0.34	1.10
共晶磷-共晶磷	7.21	0.34	1.10
共晶磷- $H P O 4 2 -$	10.30	0.34	0.38
共晶磷-H₃PO₄	6.18	0.34	1.10
共晶磷-Ca(H₂PO₄)₂	6.18	0.34	1.10
$H P O 4 2 -$ - $H P O 4 2 -$	7.21	0.34	1.10
$H P O 4 2 -$ -H₃PO₄	6.18	0.34	1.10
$H P O 4 2 -$ -Ca(H₂PO₄)₂	6.18	0.34	1.10
H₃PO₄-H₃PO₄	10.30	0.34	1.10
H₃PO₄-Ca(H₂PO₄)₂	10.30	0.34	1.10
Ca(H₂PO₄)₂-Ca(H₂PO₄)₂	10.30	0.34	1.10

Table 1 LJ potential parameters of each molecule

Molecule	ε/ meV	σ/ nm	R_c/ nm
H₂O-H₂O	10.30	0.34	1.10
H₂O-H₂SO₄	10.30	0.34	1.10
H₂O-Ca₅F(PO₄)₃	5.15	0.34	1.10
H₂O-CaSO₄	3.09	0.34	1.10
H₂O-共晶磷	6.18	0.34	1.10
H₂O- $H P O 4 2 -$	6.18	0.34	1.10
H₂O-H₃PO₄	10.30	0.34	1.10
H₂O-Ca(H₂PO₄)₂	10.30	0.34	1.10
H₂SO₄-H₂SO₄	10.30	0.34	1.10
H₂SO₄-Ca₅F(PO₄)₃	5.15	0.34	1.10
H₂SO₄-CaSO₄	3.09	0.34	1.10
H₂SO₄-共晶磷	6.18	0.34	1.10
H₂SO₄- $H P O 4 2 -$	6.18	0.34	1.10
H₂SO₄-H₃PO₄	10.30	0.34	1.10
H₂SO₄-Ca(H₂PO₄)₂	10.30	0.34	1.10
Ca₅F(PO₄)₃-Ca₅F(PO₄)₃	0.0	0.34	1.10
Ca₅F(PO₄)₃-CaSO₄	10.30	0.34	1.10
Ca₅F(PO₄)₃-共晶磷	10.30	0.34	1.10
Ca₅F(PO₄)₃- $H P O 4 2 -$	10.30	0.34	0.38
Ca₅F(PO₄)₃-H₃PO₄	5.15	0.34	1.10
Ca₅F(PO₄)₃-Ca(H₂PO₄)₂	5.15	0.34	1.10
CaSO₄-CaSO₄	7.21	0.34	1.10
CaSO₄-共晶磷	10.30	0.34	1.10
CaSO₄- $H P O 4 2 -$	6.18	0.34	0.38
CaSO₄-H₃PO₄	3.09	0.34	1.10
CaSO₄-Ca(H₂PO₄)₂	3.09	0.34	1.10
共晶磷-共晶磷	7.21	0.34	1.10
共晶磷- $H P O 4 2 -$	10.30	0.34	0.38
共晶磷-H₃PO₄	6.18	0.34	1.10
共晶磷-Ca(H₂PO₄)₂	6.18	0.34	1.10
$H P O 4 2 -$ - $H P O 4 2 -$	7.21	0.34	1.10
$H P O 4 2 -$ -H₃PO₄	6.18	0.34	1.10
$H P O 4 2 -$ -Ca(H₂PO₄)₂	6.18	0.34	1.10
H₃PO₄-H₃PO₄	10.30	0.34	1.10
H₃PO₄-Ca(H₂PO₄)₂	10.30	0.34	1.10
Ca(H₂PO₄)₂-Ca(H₂PO₄)₂	10.30	0.34	1.10

Fig.1 First-stage dynamic model (Water molecules are hidden for convenient observation)

Table 2 Molecular transformation at the first stage

转变前的分子	转变区域	转变后的分子	转变比例
Ca₅F(PO₄)₃	与H₃PO₄相接触（距离小于0.34 nm）	删除Ca₅F(PO₄)₃	1.0
H₃PO₄	与被消耗的Ca₅F(PO₄)₃相接触（距离小于0.34 nm）	Ca(H₂PO₄)₂	0.7

Fig.2 Second-stage dynamic model (Water molecules are hidden for convenient observation)

Table 3 Molecular transformation at the second stage

转变前的分子	转变区域	转变前的分子	转变比例
Ca(H₂PO₄)₂	与H₂SO₄相接触（距离小于1 nm）	删除Ca(H₂PO₄)₂	0.5
H₂SO₄	与被消耗的Ca(H₂PO₄)₂相接触（距离小于1 nm）	CaSO₄	1.0
H₂O	全区	H₃PO₄	与H₂SO₄相接触的Ca(H₂PO₄)₂分子数/水分子数

Fig.3 Snapshot of the reaction under different phosphoric acid concentrations in the first stage [the middle yellow particle is phosphate rock, the red particle is phosphoric acid, and the green particle is Ca(H2PO4)2, water molecules are hidden for convenient observation]

Fig.4 Frontal snapshot of the system under different phosphoric acid concentrations at 75 ns

Fig.5 Change of molecular number and proportion with time under different phosphoric acid concentrations: (a), (b) consumption of phosphate rock molecules; (c), (d) phosphate rock molecules not involved in the reaction

Fig.6 Variation of the number of Ca(H2PO4)2 molecules with time at different phosphoric acid concentrations

Table 4 Relation between reactant consumption and product proportion

磷酸质量分数/%	反应物消耗分子数/个	产物分子数/个	比例
15	3375	16864	0.20013
20	4108	20544	0.19996
25	4957	24565	0.20179
30	5663	28266	0.20035
35	6743	33349	0.20220

Fig.7 Snapshot of the reaction under different sulfuric acid concentrations in the second stage [the white particle is CaSO4, the purple particle is eutectic phosphorus, the green particle is Ca(H2PO4)2, the dark blue particle is sulfuric acid, and the yellow solid in the middle is phosphate rock, which hides water and phosphoric acid molecules for convenient observation]

Fig.8 Frontal snapshot of the system at different sulfuric acid concentrations at 100 ns

Fig.9 Molecular number and proportion change over time under different sulfuric acid concentrations: (a), (b) consumption of phosphate rock molecules; (c), (d) phosphate rock molecules not involved in the reaction

Fig.10 Molecular number of each substance changes with time under different sulfuric acid concentrations: (a) Ca(H2PO4)2; (b) eutectic phosphorus; (c) CaSO4; (d) surface coverage of phosphate rock

Fig.11 Variation of phosphorus loss with sulfuric acid concentration

References 37

[1]	Li R H, Wang J J, Zhou B Y, et al. Recovery of phosphate from aqueous solution by magnesium oxide decorated magnetic biochar and its potential as phosphate-based fertilizer substitute[J]. Bioresource Technology, 2016, 215: 209-214.
[2]	Geeson M B, Cummins C C. Phosphoric acid as a precursor to chemicals traditionally synthesized from white phosphorus[J]. Science, 2018, 359(6382): 1383-1385.
[3]	Lampila L E. Applications and functions of food-grade phosphates[J]. Annals of the New York Academy of Sciences, 2013, 1301(1): 37-44.
[4]	吴佩芝. 湿法磷酸[M]. 北京: 化学工业出版社, 1987.
	Wu P Z. Wet Phosphoric Acid[M]. Beijing: Chemical Industry Press, 1987.
[5]	李枫. 磷酸生产工艺浅析及窑法磷酸工艺优化改进构想[J]. 中氮肥, 2022(6): 1-5.
	Li F. Brief analysis of phosphoric acid production process and the idea of optimization and improvement of kiln phosphoric acid process[J]. M-Sized Nitrogenous Fertilizer Progress, 2022(6): 1-5.
[6]	王炳棋. 两步法湿法磷酸中石膏相转化过程及杂质的影响研究[D]. 贵阳: 贵州大学, 2021.
	Wang B Q. Study on the phase transformation process of gypsum in two-step wet-process phosphoric acid and the influence of impurities[D]. Guiyang: Guizhou University, 2021.
[7]	崔继荣, 高永峰. 我国磷化工发展现状及措施建议[J]. 肥料与健康, 2020, 47(4): 1-4.
	Cui J R, Gao Y F. Development status of phosphorus chemical industry in China and suggestions for development measures[J]. Fertilizer & Health, 2020, 47(4): 1-4.
[8]	张亚明, 李文超, 王海军. 我国磷矿资源开发利用现状[J]. 化工矿物与加工, 2020, 49(6): 43-46.
	Zhang Y M, Li W C, Wang H J. Status quo of development and utilization of phosphate resources in China[J]. Industrial Minerals & Processing, 2020, 49(6): 43-46.
[9]	李维, 高辉, 罗英杰, 等. 国内外磷矿资源利用现状、趋势分析及对策建议[J]. 中国矿业, 2015, 24(6): 6-10.
	Li W, Gao H, Luo Y J, et al. Status,trends and suggestions of phosphorus ore resources at home and abroad[J]. China Mining Magazine, 2015, 24(6): 6-10.
[10]	樊蕾, 方晓峰. 我国中低品位磷矿利用技术现状及前景展望[J]. 化工矿物与加工, 2015, 44(8): 42-46.
	Fan L, Fang X F. Status and prospect of medium and low grade phosphate rock utilization technology in China[J]. Industrial Minerals & Processing, 2015, 44(8): 42-46.
[11]	朱干宇, 孟子衡, 李会泉, 等. 磷资源高效利用制备磷酸技术现状探讨[J]. 磷肥与复肥, 2023, 38(7): 24-30, 35.
	Zhu G Y, Meng Z H, Li H Q, et al. Current status of phosphoric acid preparation technology for efficient utilization of phosphorus resources[J]. Phosphate & Compound Fertilizer, 2023, 38(7): 24-30, 35.
[12]	贺雷, 朱干宇, 郑光明, 等. 湿法磷酸体系磷石膏结晶过程与机理研究[J]. 无机盐工业, 2022, 54(7): 110-116.
	He L, Zhu G Y, Zheng G M, et al. Study on crystallization process and mechanism of phosphogypsum in wet process phosphoric acid system[J]. Inorganic Chemicals Industry, 2022, 54(7): 110-116.
[13]	董泽, 翟延波, 任志威, 等. 磷石膏建材资源化利用研究进展[J]. 无机盐工业, 2022, 54(4): 5-9.
	Dong Z, Zhai Y B, Ren Z W, et al. Research progress on phosphogypsum utilization in building materials[J]. Inorganic Chemicals Industry, 2022, 54(4): 5-9.
[14]	Tayibi H, Choura M, López F A, et al. Environmental impact and management of phosphogypsum[J]. Journal of Environmental Management, 2009, 90(8): 2377-2386.
[15]	彭家惠, 彭志辉, 张建新, 等. 磷石膏中可溶磷形态、分布及其对性能影响机制的研究[J]. 硅酸盐学报, 2000, 28(4): 309-313.
	Peng J H, Peng Z H, Zhang J X, et al. Study on the form and distribution of water-soluble P₂O₅ in phosphogypsum and effective mechanism of properties[J]. Journal of the Chinese Ceramic Society, 2000, 28(4): 309-313.
[16]	彭家惠, 万体智, 汤玲, 等. 磷石膏中杂质组成、形态、分布及其对性能的影响[J]. 中国建材科技, 2000, 9(6): 31-35.
	Peng J H, Wan T Z, Tang L, et al. Composition, morphology and distribution of impurities in phosphogypsum and their effects on properties[J]. China Building Materials Science & Technology, 2000, 9(6): 31-35.
[17]	朱明芳, 周凌翔. 降低二水法湿法磷酸磷石膏枸溶磷、提升磷矿分解率的技术与应用[J]. 磷肥与复肥, 2013, 28(1): 33-35.
	Zhu M F, Zhou L X. Technology and its application for decrease of citric-soluble phosphate content in phosphogypsum and improvement of decomposition rate of phosphate rock in dihydrate WPA production[J]. Phosphate & Compound Fertilizer, 2013, 28(1): 33-35.
[18]	Bouchkira I, Latifi A M, Khamar L, et al. Modeling and multi-objective optimization of the digestion tank of an industrial process for manufacturing phosphoric acid by wet process[J]. Computers & Chemical Engineering, 2022, 156: 107536.
[19]	宁廷建. 湿法磷酸工艺对磷石膏品质的影响[D]. 重庆: 重庆大学, 2011.
	Ning T J. Effect of wet-process phosphoric acid technology on phosphogypsum quality [D]. Chongqing: Chongqing University, 2011.
[20]	王良士, 龙志奇, 于瀛, 等. 湿法磷酸生产过程中控制硫酸钙结晶的研究[J]. 化工矿物与加工, 2008, 37(4): 1-4.
	Wang L S, Long Z Q, Yu Y, et al. Study on the crystallization of calcium sulfate during the course of phosphoric acid production by wet-process[J]. Industrial Minerals & Processing, 2008, 37(4): 1-4.
[21]	Negrón C P, Suazo-Hernández J, de la Luz Mora M, et al. Lemon peel waste as a natural enhancer for increasing phosphorus solubilization in phosphate rocks[J]. Journal of Soil Science and Plant Nutrition, 2025, 25(2): 4796-4812.
[22]	Fang K N, Xu L, Yang M, et al. One-step wet-process phosphoric acid by-product CaSO₄ and its purification[J]. Separation and Purification Technology, 2023, 309: 123048.
[23]	曾玉娇, 肖炘, 杨刚, 等. 基于机理与数据混合驱动的湿法磷酸生产过程代理建模与优化[J]. 化工学报, 2024, 75(3): 936-944.
	Zeng Y J, Xiao X, Yang G, et al. Surrogate modeling and optimization of wet phosphoric acid production process based on mechanism and data hybrid driven[J]. CIESC Journal, 2024, 75(3): 936-944.
[24]	王典. 基于Aspen Plus的二水法湿法磷酸工艺模拟[J]. 硫磷设计与粉体工程, 2020(1): 18-21.
	Wang D. Aspen Plus-based simulation for dihydrate wet-process phosphoric acid process[J]. Sulphur Phosphorus & Bulk Materials Handling Related Engineering, 2020(1): 18-21.
[25]	Mathias M P, Chen C C, Walters M. Modeling the complex chemical reactions and mass transfer in a phosphoric acid reactor[C]//Proceedings of Third Joint China/USA Chemical Engineering Conference(Volume Ⅰ). Beijing, 2000: 657-664.
[26]	Grema A S, Imam Y Y, Mohammed H I. Modeling and simulation of hemihydrate phosphoric acid plant[J]. Arid Zone Journal of Engineering, Technology and Environment, 2018, 14(2): 169-171.
[27]	Soboleva I V, Lyashenko S E. Mathematical simulation and optimization of continuous dihydrate-semihydrate production of wet process phosphoric acid from low-grade ores[J]. Theoretical Foundations of Chemical Engineering, 2024, 58(2): 463-468.
[28]	张文惠, 王丽娜, 林佳玮, 等. 不同原子尺寸下二元Lennard-Jones液体微观结构的分子动力学模拟研究[J]. 原子与分子物理学报, 2026, 43: 012002.
	Zhang W H, Wang L N, Lin J W, et al. Microstructures of binary Lennard-Jones liquids with different atomic sizes studied by molecular dynamics simulation[J]. Journal of Atomic and Molecular Physics, 2026, 43: 012002.
[29]	张文惠, 王丽娜, 林佳玮, 等. 系列势阱深度下二元Lennard-Jones液体相分离程度的分子动力学研究[J]. 分子科学学报, 2023, 39(3): 253-263.
	Zhang W H, Wang L N, Lin J W, et al. Phase separation of binary Lennard-Jones liquids with a series of potential well depths investigated by molecular dynamics method[J]. Journal of Molecular Science, 2023, 39(3): 253-263.
[30]	Liu Y W, Zhang X R. A unified mechanism for the stability of surface nanobubbles: contact line pinning and supersaturation[J]. The Journal of Chemical Physics, 2014, 141(13): 134702.
[31]	许小云, 刘瑾, 樊建明. 二水硫酸钙结晶过程研究进展[J]. 应用化工, 2005, 34(6): 325-327, 331.
	Xu X Y, Liu J, Fan J M. Research progress on the crystallization course of dihydrate calcium sulphate[J]. Applied Chemical Industry,2005, 34(6): 325-327, 331.
[32]	Guo Z J, Feng Y T, Zhang H H, et al.The behaviors of interfacial nanobubbles on flat or rough electrode surfaces in electrochemistry[J]. Langmuir,2024, 40(50): 26661-26671.
[33]	孙晨阳, 侯超峰, 葛蔚. LJ势氩系统分子动力学模拟中截断半径的选择[J]. 过程工程学报, 2021, 21(3): 259-264.
	Sun C Y, Hou C F, Ge W. Application of cutoff distance selection in molecular dynamics simulation of LJ argon system[J]. The Chinese Journal of Process Engineering, 2021, 21(3): 259-264.
[34]	张沂圭. 二水硫酸钙结晶条件与结晶技术[J]. 硫磷设计与粉体工程, 2003(3): 14-18.
	Zhang Y G. Conditions and technologies for crystallization of CaSO₄·2H₂O[J]. Sulphur Phosphorus & Bulk Materials Handling Related Engineering, 2003(3): 14-18.
[35]	李美, 彭家惠, 张建新, 等. 湿法磷酸萃取工艺对磷石膏晶形的影响[J]. 建筑材料学报, 2013, 16(1): 147-152.
	Li M, Peng J H, Zhang J X, et al. Influence of extraction process on crystal morphology of phosphogypsum produced in wet-process phosphoric acid[J]. Journal of Building Materials, 2013, 16(1): 147-152.
[36]	王松年, 石利棉, 黎绍忠. 如何降低湿法磷酸副产磷石膏的总磷损失[J]. 磷肥与复肥, 2008, 23(1): 33.
	Wang S N, Shi L M, Li S Z. How to reduce the total phosphorus loss of phosphogypsum by-product of wet-process phosphoric acid[J]. Phosphate & Compound Fertilizer, 2008, 23(1): 33.
[37]	薛雪, 曾彦, 张桂军. 使用中低品位磷矿生产湿法磷酸的技术改造[J]. 磷肥与复肥, 2010, 25(5): 36-38.
	Xue X, Zeng Y, Zhang G J. Technical transformation of WPA production with low grade phosphate rock[J]. Phosphate & Compound Fertilizer, 2010, 25(5): 36-38.

Molecular dynamics simulation of water-insoluble phosphorus in dihydrate wet-process phosphoric acid

二水湿法磷酸工艺中非水溶磷的分子动力学模拟

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